4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C23H25Cl2N3O5S2 — CID 43944638

About 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43944638) has the molecular formula C23H25Cl2N3O5S2 and a molecular weight of 558.51 g/mol. Its IUPAC name is 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 43944638
• Molecular Formula: C23H25Cl2N3O5S2
• Molecular Weight: 558.51 g/mol
• Exact Mass: 557.06
• IUPAC Name: 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2cc(Cl)cc(Cl)c21
• InChI: InChI=1S/C23H25Cl2N3O5S2/c1-4-9-28-21-19(25)14-17(24)15-20(21)34-23(28)26-22(29)16-5-7-18(8-6-16)35(30,31)27(10-12-32-2)11-13-33-3/h4-8,14-15H,1,9-13H2,2-3H3/b26-23-
• InChIKey: NVIMQDBXVGASEA-RWEWTDSWSA-N
• XLogP: 4.22
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43944638) is 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2cc(Cl)cc(Cl)c21.

What is the InChIKey of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is NVIMQDBXVGASEA-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H25Cl2N3O5S2/c1-4-9-28-21-19(25)14-17(24)15-20(21)34-23(28)26-22(29)16-5-7-18(8-6-16)35(30,31)27(10-12-32-2)11-13-33-3/h4-8,14-15H,1,9-13H2,2-3H3/b26-23-.

What are the key properties of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 558.51 g/mol, XLogP of 4.22, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43944638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).